1-[4-[[3-amino-6-(2-chloro-4-pyrimidin-2-yloxyphenyl)-7-fluoroquinolin-4-yl]-[(E)-but-2-en-2-yl]amino]-3,6-dihydro-2H-pyridin-1-yl]ethanone

C30H28ClFN6O2 — CID 144790426

IUPAC1-[4-[[3-amino-6-(2-chloro-4-pyrimidin-2-yloxyphenyl)-7-fluoroquinolin-4-yl]-[(E)-but-2-en-2-yl]amino]-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILESC/C=C(\C)N(C1=CCN(C(C)=O)CC1)c1c(N)cnc2cc(F)c(-c3ccc(Oc4ncccn4)cc3Cl)cc12
InChIInChI=1S/C30H28ClFN6O2/c1-4-18(2)38(20-8-12-37(13-9-20)19(3)39)29-24-15-23(26(32)16-28(24)36-17-27(29)33)22-7-6-21(14-25(22)31)40-30-34-10-5-11-35-30/h4-8,10-11,14-17H,9,12-13,33H2,1-3H3/b18-4+
InChIKeyQEJPQBCTRVKNQD-JJPRUIFNSA-N
MW559.05 g/mol
LogP6.72
Rot. Bonds6

About 1-[4-[[3-amino-6-(2-chloro-4-pyrimidin-2-yloxyphenyl)-7-fluoroquinolin-4-yl]-[(E)-but-2-en-2-yl]amino]-3,6-dihydro-2H-pyridin-1-yl]ethanone

1-[4-[[3-amino-6-(2-chloro-4-pyrimidin-2-yloxyphenyl)-7-fluoroquinolin-4-yl]-[(E)-but-2-en-2-yl]amino]-3,6-dihydro-2H-pyridin-1-yl]ethanone (PubChem CID 144790426) has the molecular formula C30H28ClFN6O2 and a molecular weight of 559.05 g/mol. Its IUPAC name is 1-[4-[[3-amino-6-(2-chloro-4-pyrimidin-2-yloxyphenyl)-7-fluoroquinolin-4-yl]-[(E)-but-2-en-2-yl]amino]-3,6-dihydro-2H-pyridin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[3-amino-6-(2-chloro-4-pyrimidin-2-yloxyphenyl)-7-fluoroquinolin-4-yl]-[(E)-but-2-en-2-yl]amino]-3,6-dihydro-2H-pyridin-1-yl]ethanone
PubChem CID144790426
Molecular FormulaC30H28ClFN6O2
Molecular Weight559.05 g/mol
Exact Mass558.19
IUPAC Name1-[4-[[3-amino-6-(2-chloro-4-pyrimidin-2-yloxyphenyl)-7-fluoroquinolin-4-yl]-[(E)-but-2-en-2-yl]amino]-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILESC/C=C(\C)N(C1=CCN(C(C)=O)CC1)c1c(N)cnc2cc(F)c(-c3ccc(Oc4ncccn4)cc3Cl)cc12
InChIInChI=1S/C30H28ClFN6O2/c1-4-18(2)38(20-8-12-37(13-9-20)19(3)39)29-24-15-23(26(32)16-28(24)36-17-27(29)33)22-7-6-21(14-25(22)31)40-30-34-10-5-11-35-30/h4-8,10-11,14-17H,9,12-13,33H2,1-3H3/b18-4+
InChIKeyQEJPQBCTRVKNQD-JJPRUIFNSA-N
XLogP6.72
TPSA97.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.05
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[4-[[3-amino-6-(2-chloro-4-pyrimidin-2-yloxyphenyl)-7-fluoroquinolin-4-yl]-[(E)-but-2-en-2-yl]amino]-3,6-dihydro-2H-pyridin-1-yl]ethanone with MolForge

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Related Compounds

1-[4-[8-(2-chloro-4-pyrimidin-2-yloxyphenyl)-7-fluoro-2-methylimidazo[4,5-c]quinolin-1-yl]-3-fluoropiperidin-1-yl]-2-methoxyethanone
CID 123194075
2-[4-[8-(2-chloro-4-pyrimidin-2-yloxyphenyl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]-4-methylpiperidin-1-yl]acetonitrile
CID 166633655
8-[2-chloro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-fluoro-3H-imidazo[4,5-c]quinoline;2-hydroxy-1-piperazin-1-ylethanone
CID 144790472
1-[4-[8-[2-chloro-4-(5-fluoro-4-methylpyrimidin-2-yl)oxyphenyl]-7-fluoro-2-methylimidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[8-[2-chloro-4-(4-fluoropyrimidin-2-yl)oxyphenyl]-7-fluoro-2-methylimidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]-2-hydroxyethanone;4-[8-(2-chloro-4-pyrimidin-2-yloxyphenyl)-7-fluoro-2-methylimidazo[4,5-c]quinolin-1-yl]-N-ethylpiperidine-1-carboxamide;bis(1-[4-[8-(2-chloro-4-pyrimidin-2-yloxyphenyl)-7-fluoro-2-methylimidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]-2-fluoropropan-1-one)
CID 159880885
2-(3-chloro-4-fluorophenoxy)pyrimidine
CID 5045020
8-(2-chloro-4-pyridin-2-yloxyphenyl)-7-fluoro-3H-imidazo[4,5-c]quinoline
CID 144790425
1-[4-(2-fluoro-3-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 59326965
1-[4-[2-(4-aminophenoxy)-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 59373928
2-(3-chloro-4-fluorophenoxy)pyrimidin-5-amine
CID 63879150
1-[4-(3-amino-7-chloroisoquinolin-6-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 135343209
2-fluoro-4-pyrimidin-2-yloxybenzoyl chloride
CID 172533586
1-[4-[(Z)-2-amino-1-(4-chloro-5-fluoro-2-methylphenyl)ethenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 163848945

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-amino-6-(2-chloro-4-pyrimidin-2-yloxyphenyl)-7-fluoroquinolin-4-yl]-[(E)-but-2-en-2-yl]amino]-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The IUPAC name of 1-[4-[[3-amino-6-(2-chloro-4-pyrimidin-2-yloxyphenyl)-7-fluoroquinolin-4-yl]-[(E)-but-2-en-2-yl]amino]-3,6-dihydro-2H-pyridin-1-yl]ethanone (CID 144790426) is 1-[4-[[3-amino-6-(2-chloro-4-pyrimidin-2-yloxyphenyl)-7-fluoroquinolin-4-yl]-[(E)-but-2-en-2-yl]amino]-3,6-dihydro-2H-pyridin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[3-amino-6-(2-chloro-4-pyrimidin-2-yloxyphenyl)-7-fluoroquinolin-4-yl]-[(E)-but-2-en-2-yl]amino]-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[3-amino-6-(2-chloro-4-pyrimidin-2-yloxyphenyl)-7-fluoroquinolin-4-yl]-[(E)-but-2-en-2-yl]amino]-3,6-dihydro-2H-pyridin-1-yl]ethanone is C/C=C(\C)N(C1=CCN(C(C)=O)CC1)c1c(N)cnc2cc(F)c(-c3ccc(Oc4ncccn4)cc3Cl)cc12.
What is the InChIKey of 1-[4-[[3-amino-6-(2-chloro-4-pyrimidin-2-yloxyphenyl)-7-fluoroquinolin-4-yl]-[(E)-but-2-en-2-yl]amino]-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The InChIKey is QEJPQBCTRVKNQD-JJPRUIFNSA-N. The full InChI is InChI=1S/C30H28ClFN6O2/c1-4-18(2)38(20-8-12-37(13-9-20)19(3)39)29-24-15-23(26(32)16-28(24)36-17-27(29)33)22-7-6-21(14-25(22)31)40-30-34-10-5-11-35-30/h4-8,10-11,14-17H,9,12-13,33H2,1-3H3/b18-4+.
What are the key properties of 1-[4-[[3-amino-6-(2-chloro-4-pyrimidin-2-yloxyphenyl)-7-fluoroquinolin-4-yl]-[(E)-but-2-en-2-yl]amino]-3,6-dihydro-2H-pyridin-1-yl]ethanone?
1-[4-[[3-amino-6-(2-chloro-4-pyrimidin-2-yloxyphenyl)-7-fluoroquinolin-4-yl]-[(E)-but-2-en-2-yl]amino]-3,6-dihydro-2H-pyridin-1-yl]ethanone has a molecular weight of 559.05 g/mol, XLogP of 6.72, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-amino-6-(2-chloro-4-pyrimidin-2-yloxyphenyl)-7-fluoroquinolin-4-yl]-[(E)-but-2-en-2-yl]amino]-3,6-dihydro-2H-pyridin-1-yl]ethanone is sourced from PubChem (CID 144790426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).